Subset (17)

split_A_formula_split · 21.1k rows

Split (1)

train · 21.1k rows

formula stringlengths 5 17	fold stringclasses 3 values	n_spectra int64 1 627
C16H14O4	train	160
C16H14O5	train	147
C16H14O6	train	81
C16H14O7	train	30
C16H14O8	train	5
C16H15BrClN3O2S	train	10
C16H15BrFN3O2	train	8
C16H15BrN2O2	train	10
C16H15BrN2O2S3	train	25
C16H15BrN2O3	train	15
C16H15BrN2O5S	train	5
C16H15BrN6O3	train	5
C16H15Cl2N	train	10
C16H15Cl2N5	train	15
C16H15Cl2N5O	train	13
C16H15Cl2NO	train	5
C16H15Cl2NO3	train	5
C16H15Cl2NO3S	train	10
C16H15Cl2NO4	train	23
C16H15ClFN3O2	train	8
C16H15ClFN3O2S2	train	16
C16H15ClFN3O3S	train	5
C16H15ClFN3O4S	train	5
C16H15ClFN5O	train	8
C16H15ClFNO2	train	10
C16H15ClFNO3	train	31
C16H15ClFNOS	train	13
C16H15ClN2O3S	train	11
C16H15ClN2O4	train	18
C16H15ClN2O5	train	5
C16H15ClN2O6	train	5
C16H15ClN2OS	train	48
C16H15ClN4O	train	135
C16H15ClN4O2	train	28
C16H15ClN4O3	train	24
C16H15ClN4O3S2	train	10
C16H15ClN4OS	train	42
C16H15ClN4S	train	18
C16H15ClO6	train	5
C16H15F2N3O	train	8
C16H15F2N3O2S	train	5
C16H15F2N3O4S	train	70
C16H15F2N5	train	8
C16H15F2N5O	train	17
C16H15F2N5O2	train	13
C16H15F2N5OS	train	13
C16H15F2NO4S	train	8
C16H15F2NOS	train	11
C16H15F3N2O	train	8
C16H15F3N2O2	train	47
C16H15F3N2O2S	train	8
C16H15F3N2O3	train	39
C16H15F3N2O3S	train	21
C16H15F3N2O4	train	47
C16H15F3N2OS	train	5
C16H15F3N4O	train	43
C16H15F3N4OS	train	16
C16H15F3N6	train	81
C16H15F4N3	train	16
C16H15F6N5O	train	76
C16H15FN2O	train	21
C16H15FN2O2	train	8
C16H15FN2O2S	train	13
C16H15FN2O3	train	21
C16H15FN2O3S	train	14
C16H15FN2O4	train	49
C16H15FN2OS	train	21
C16H15FN4	train	6
C16H15FN4O2	train	84
C16H15FN4O2S	train	29
C16H15FN4O2S2	train	13
C16H15FN4O3	train	21
C16H15FN6	train	16
C16H15FN6O	train	13
C16H15FN6O2	train	13
C16H15FN6OS	train	8
C16H15IN4O2	train	5
C16H15IO3S	train	12
C16H15N	train	16
C16H15N2+	train	6
C16H15N3	train	24
C16H15N3O	train	43
C16H15N3O2	train	81
C16H15N3O2S	train	245
C16H15N3O2S2	train	50
C16H15N3O3	train	62
C16H15N3O4	train	84
C16H15N3O4S	train	60
C16H15N3O5	train	25
C16H15N3OS	train	26
C16H15N3OS2	train	37
C16H15N5	train	14
C16H15N5O	train	114
C16H15N5O2S	train	57
C16H15N5O3	train	56
C16H15N5O3S	train	10
C16H15N5O7S2	train	31
C16H15N5S	train	29
C16H15N5S2	train	16
C16H15N7	train	8

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